aiida_vasp.utils.export

Module Contents

Functions

export_vasp	Export VASP calculation files to destination.
_export_calculation	Export a single calculation.
export_pseudos	Save the pseudopotential file (POTCAR)
_export_workchain	Export a workchain.
export_neb	Export the neb calculation
copy_from_aiida	Copy objects from aiida repository.
save_all_repository_objects	Copy all objects of a node saved in the repository to the disc

API

aiida_vasp.utils.export.export_vasp(process_node: aiida.orm.Node, dst: str | pathlib.Path, decompress: bool = False, include_potcar: bool = False) → None

Export VASP calculation files to destination.

aiida_vasp.utils.export._export_calculation(calc_node: aiida.orm.CalcJobNode, dst: pathlib.Path, decompress: bool = False, include_potcar: bool = False) → None

Export a single calculation.

aiida_vasp.utils.export.export_pseudos(calc_job_node: Any, folder: pathlib.Path) → None

Save the pseudopotential file (POTCAR)

aiida_vasp.utils.export._export_workchain(work_node: aiida.orm.WorkChainNode, dst: pathlib.Path, decompress: bool = False, include_potcar: bool = False) → None

Export a workchain.

aiida_vasp.utils.export.export_neb(workchain: Any, dst: str | pathlib.Path, decompress: bool = True, include_potcar: bool = True, energy_type: str = 'energy_extrapolated') → None

Export the neb calculation

aiida_vasp.utils.export.copy_from_aiida(name: str, node: aiida.orm.Node, dst: pathlib.Path, decompress: bool = False, exclude: str | None = None) → None

Copy objects from aiida repository.

Parameters:

• name (str) – The full name (including the parent path) of the object.

• node (orm.Node) – Node object for which the files in the repo to be copied.

• dst (Path) – Path of the destination folder.

• decompress (bool, optional) – Whether to decompress files

• exclude (str, optional) – Pattern to exclude files

This is a recursive function so directory copying also works.

aiida_vasp.utils.export.save_all_repository_objects(node: aiida.orm.Node, target_path: pathlib.Path, decompress: bool = False, exclude: str | None = None) → None

Copy all objects of a node saved in the repository to the disc